docking

There are 10 repositories under docking topic.

dockview
mathuo / dockview
Zero dependency Docking Layout Manager. Supports Vanilla TypeScript, React and Vue.
layout-manager docking-library docking-layout docking splitter dock tabs layout react drag-and-drop typescript components drag drop reactjs panel splitview javascript vue vuejs
Language:TypeScript 2734
githubuser0xFFFF / Qt-Advanced-Docking-System
Advanced Docking System for Qt
cpp docking docking-framework docking-library qt5
Language:C++ 2274
Dirkster99 / AvalonDock
Our own development branch of the well known WPF document docking library
avalondock control csharp dark-theme dock docking docking-application docking-framework docking-library dotnet edi ide layout light light-theme mllib mvvm theme wpf wpf-document
Language:C# 1495
gcorso / DiffDock
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
diffusion-models docking binding computational-biology equivariance machine-learning non-euclidean-geometry score-based-models
Language:Python 1315
wieslawsoltes / Dock
A docking layout system.
dock docking layout system avaloniaui avalonia control gui multi-platform xaml docking-layout reactiveui docking-library docking-application docking-framework
Language:C# 1222
RobinPerris / DarkUI
Dark themed control and docking library for .NET WinForms.
docking winforms net-winforms docking-library docking-application c-sharp dotnet dotnet-framework visual-studio visual-studio-themes windows windows-desktop windows-forms
Language:C# 853
mfreiholz / Qt-Advanced-Docking-System
Advanced Docking System for Qt
cpp docking qt qt4 qt5 widget window wtfpl
Language:C++ 797
Krypton-Suite / Standard-Toolkit
An update to Component factory's krypton toolkit to support .NET Framework 4.6.2 - 4.8.1 to .NET 8 - 9
krypton winforms custom-controls ribbon datagrid docking workspace tasks dotnet net-framework componentfactory toolkit toolbox csharp nuget palette dll theme messagebox visual-studio
Language:C# 524
Adanos020 / egui_dock
Docking support for egui – an immediate-mode GUI library for Rust
docking egui gui immediate-mode rust rust-crate rust-library tabs
Language:Rust 501
oddt / oddt
Open Drug Discovery Toolkit
scoring docking screening python rdkit openbabel cheminformatics
Language:Python 449
chemosim-lab / ProLIF
Interaction Fingerprints for protein-ligand complexes and more
molecular-dynamics rdkit drug-design docking cheminformatics mdanalysis drug-discovery
Language:Python 441
Flix01 / imgui
Dear ImGui Addons Branch = plain unmodified dear imgui plus some extra addon.
graphs cpp minesweeper sudoku texteditor signed-distance-field docking sqlite3 stringify filesystem toolbar listview date-picker treeview dialogs poppler emscripten image-editor node-graph imgui
Language:C++ 401
p2rank
rdk / p2rank
P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.
bioinformatics machine-learning protein-structure pdb binding-sites proteins structural-bioinformatics java mmcif pymol groovy protein-ligand-docking molecular-structures drug-discovery virtual-screening p2rank chimerax protein-ligand-interactions docking ligand
Language:Groovy 344
lightdock
lightdock / lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
protein protein-structure protein-protein-interaction protein-docking swarm-intelligence glowworm-swarm-optimization protein-dna-interactions peptides dna docking artificial-intelligence protein-design proteomics structural-biology structural-bioinformatics bioinformatics bioinformatics-tool chemistry molecular-biology molecular-structures
Language:Python 328
maabuu / posebusters
Plausibility checks for generated molecule poses.
docking molecule-generation rdkit testing
Language:Python 273
octavian-ganea / equidock_public
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
geometry proteins protein-protein-interaction docking graphneuralnetwork deeplearning equivariant-network equivariance equivariant-representations drugdiscovery drug-discovery
Language:Roff 246
Uni-Dock
dptech-corp / Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
docking virtualscreening unidock
Language:C++ 219
MobleyLab / drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
drug-discovery python molecular-dynamics molecular-dynamics-simulation monte-carlo docking ligand-screening solubility teaching-materials educational-software
Language:Jupyter Notebook 151
DeepRank / deeprank
This repository has been integrated in https://github.com/DeepRank/deeprank2
3d-cnn protein-protein-interaction docking pytorch
Language:Python 144
haddock3
haddocking / haddock3
Official repo of the modular BioExcel version of HADDOCK
utrecht-university workflows modelling docking proteins complexes integrative-modeling bioinformatics
Language:Python 132
node-projects / dock-spawn-ts
A TypeScript HTML Docking Framework (fork of dock-spawn)
avalondock dock docking dockspawn float ide typescript visualstudio
Language:JavaScript 132
QizhiPei / FABind
FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)
binding computational-biology docking machine-learning bioinformatics
Language:Python 127
andrewauclair / ModernDocking
Modern docking framework for Java Swing
docking java swing
Language:Java 121
jamesgleave / DD_protocol
Official repository for the Deep Docking protocol
docking virtual-screening drug-discovery deep-learning
Language:Python 118
baker-laboratory / PLACER
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
docking protein-ligand-interactions
Language:Python 111
KyGao / awesome-docking
An awesome & curated list of docking papers
awesome awesome-list docking
105
RMeli / spyrmsd
📐 Symmetry-corrected RMSD in Python
rmsd symmetry cadd computational-biology computational-chemistry computer-aided-drug-design docking drug-discovery molecular-docking
Language:Python 102
MengwuXiao / GetBox-PyMOL-Plugin
A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.
ledock autodock vina docking box pymol-plugin
Language:Python 100
KestrelRadarSensors / dockingpanes
A Visual Studio style docking windows library for Qt Widgets based applications
qt docking docking-library docking-framework docking-windows docking-layout visual-studio qt5 qt-widgets
Language:C++ 92
beikwx / SailVina
SailVina重构增强版
autodock-vina docking gui
Language:Python 90
cch1999 / posecheck
Pose checks for 3D Structure-based Drug Design methods
docking drug-design generative-model molecule-generation
Language:Python 80
Krypton-Suite-Legacy-Archive / Krypton-NET-5.470
A update to Component factory's krypton toolkit to support the .NET 4.7 framework.
nuget palette dll nuget-packages theme krypton winforms controls ribbon datagrid docking workspace tabs net-framework messagebox visual-studio componentfactory toolkit toolbox csharp
Language:HTML 78
twoXes / awesome-structural-bioinformatics
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
molecular-informatics chemistry machine-learning deep-learning cheminformatics biology quantum-chemistry docking protein alphafold protein-structure-prediction awesome-list bioinformatics bioinformatics-pipeline bioinformatics-analysis proteomics genomics genetics genome-alignment protein-structure
Language:Python 70
rxdock / rxdock
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
docking molecular-docking virtual-screening ligand-screening drug-discovery protein-drug-interactions protein-ligand-docking protein-ligand-interactions protein-ligand-binding-conformation protein-ligand-interfaces cxx cxx11 python python3
Language:C++ 68
wieslawsoltes / AvaloniaDockApplication
Sample Dock application.
doock docking layout system avaloniaui avalonia control gui multi-platform xaml docking-layout reactiveui docking-library
Language:C# 68
XieResearchGroup / Physics-aware-Multiplex-GNN
Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"
computational-biology computational-chemistry docking geometric-deep-learning graph-neural-networks machine-learning protein-ligand-interactions rna-structure-prediction
Language:Python 67